GENERAL INFO

Title: 000034776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -596.600058734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6660 1.4253 -2.8588 3.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3195 -86.3352 -84.5945 4.5715 -9.2584 5.2842

JOB |

Energies

Energy Value Units
SCF Done: -596.600060247 Eh
Zero-point correction 0.263921 Eh
Thermal correction to Energy 0.278174 Eh
Thermal correction to Enthalpy 0.279118 Eh
Thermal correction to Gibbs Free Energy 0.220731 Eh
Sum of electronic and zero-point Energies -596.336139 Eh
Sum of electronic and thermal Energies -596.321887 Eh
Sum of electronic and thermal Enthalpies -596.320942 Eh
Sum of electronic and thermal Free Energies -596.379329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7085 -3.1581 0.2990 3.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5542 -88.7963 -82.5839 9.4731 -0.7262 4.7092

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